The results of ab initio HF-SCF calculations of the B-monosubstituted borazine derivatives B3N3H5X (X = NH2, NO2, F, Cl, CN, NC, OH, N2 +, CCH, CHO, CH3, NH3 + and SiH3) are reported. The equilibrium geometries of the molecules were determined from gradient optimizations carried out employing the 6-31G* and 6-31G** basis sets. HF/6-31G* level calculations of disubstituted and trisubstituted F and Cl borazine derivatives and of trimethylborazine are included. The effects of the substituents on the geometry of the borazine ring were investigated. Vibrational frequencies were calculated for some B-monosubstituted molecules and the splittings of the degenerate modes of borazine due to symmetry lowering occurring in the B-monosubstituted molecules were examined. © 1993.

HF-SCF study of the ground state geometry and harmonic vibrational frequencies of borazine derivatives / Ramondo, Fabio; Portalone, Gustavo; Colapietro, Marcello; Bencivenni, Luigi. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 283:(1993), pp. 85-99. [10.1016/0166-1280(93)87117-V]

HF-SCF study of the ground state geometry and harmonic vibrational frequencies of borazine derivatives

Ramondo, Fabio;PORTALONE, Gustavo;COLAPIETRO, Marcello;BENCIVENNI, Luigi
1993

Abstract

The results of ab initio HF-SCF calculations of the B-monosubstituted borazine derivatives B3N3H5X (X = NH2, NO2, F, Cl, CN, NC, OH, N2 +, CCH, CHO, CH3, NH3 + and SiH3) are reported. The equilibrium geometries of the molecules were determined from gradient optimizations carried out employing the 6-31G* and 6-31G** basis sets. HF/6-31G* level calculations of disubstituted and trisubstituted F and Cl borazine derivatives and of trimethylborazine are included. The effects of the substituents on the geometry of the borazine ring were investigated. Vibrational frequencies were calculated for some B-monosubstituted molecules and the splittings of the degenerate modes of borazine due to symmetry lowering occurring in the B-monosubstituted molecules were examined. © 1993.
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HF-SCF study of the ground state geometry and harmonic vibrational frequencies of borazine derivatives / Ramondo, Fabio; Portalone, Gustavo; Colapietro, Marcello; Bencivenni, Luigi. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 283:(1993), pp. 85-99. [10.1016/0166-1280(93)87117-V]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/500617
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